N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 759369
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H25N7O2/c1-14-12-15(2)25(18(27)22-14)7-6-19-16(26)13-23-8-10-24(11-9-23)17-20-4-3-5-21-17/h3-5,12H,6-11,13H2,1-2H3,(H,19,26)
• InChIKey: YWNZXENLOSCDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.065752
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0648761
• LogD (pH = 7.4): -0.5696542
• Log P: -0.5577058
• 摩尔折射率: 104.2526 cm^3
• 极化性: 38.46996 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.22
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6